[HTML][HTML] Design of magnetic organic molecules and organic magnets: experiment, theory and computation with application and recent advances
We begin by reviewing the early developments in the synthesis of high-spin organic
molecules and the simultaneous rationalization of the ground states of high spin. A number …
molecules and the simultaneous rationalization of the ground states of high spin. A number …
Promoting effect of methyne/methylene moiety of bisphenol E/F on phthalonitrile resin curing: Expanding the structural design route of phthalonitrile resin
S Liao, H Wu, X He, J Hu, R Li, Y Liu, J Lv, Y Liu, Z Liu… - Polymer, 2020 - Elsevier
In this paper, three phthalonitrile (PN) model compounds containing benzene ring-linked
alkyl units, bisphenol A (methyl) phthalonitrile monomer (BPAh), bisphenol E (methyne) …
alkyl units, bisphenol A (methyl) phthalonitrile monomer (BPAh), bisphenol E (methyne) …
Photoelectron Spectrum and Energetics of the meta-Xylylene Diradical
M Steglich, VBF Custodis, AJ Trevitt… - Journal of the …, 2017 - ACS Publications
The meta-xylylene diradical m-C8H8 is a prototypical organic triplet that represents a
building block for organic molecule-based magnets and also serves as a model compound …
building block for organic molecule-based magnets and also serves as a model compound …
Ferrocene-based diradicals of imino nitroxide, nitronyl nitroxide and verdazyl, and their cations are possible SMM: A quantum chemical study
Six diradicals designed from imino nitroxide, verdazyl and nitronyl nitroxide monoradicals
coupled via the ferrocene moiety and six corresponding triradical cations are quantum …
coupled via the ferrocene moiety and six corresponding triradical cations are quantum …
The role of the multiconfigurational character of nitronyl-nitroxide in the singlet–triplet energy gap of its diradicals
V Barone, I Cacelli, A Ferretti - Physical Chemistry Chemical Physics, 2018 - pubs.rsc.org
While technological applications demand the development of reliable computational
techniques and accurate experiments for the characterization of diradicals, these species …
techniques and accurate experiments for the characterization of diradicals, these species …
Magnetic gaps in organic tri-radicals: From a simple model to accurate estimates
V Barone, I Cacelli, A Ferretti… - The Journal of Chemical …, 2017 - pubs.aip.org
The calculation of the energy gap between the magnetic states of organic poly-radicals still
represents a challenging playground for quantum chemistry, and high-level techniques are …
represents a challenging playground for quantum chemistry, and high-level techniques are …
Rational Design of Next-Generation Organic Semiconducting Materials via Electronic Structure Methods and Machine Learning
C Ganley - 2024 - jscholarship.library.jhu.edu
Significant and persistent advances in computing power in the 21st century have enabled
high-fidelity physics-based simulations like never before. Rigorous ab initio methods like …
high-fidelity physics-based simulations like never before. Rigorous ab initio methods like …
Geometrical structure of meta-xylylene based symmetric polyradicals and their magnetic nature: A density functional study
Quantum chemical investigations on symmetrical polyradicals of meta-xylylene chains are
done using unrestricted DFT–broken symmetry formalism, to determine whether the …
done using unrestricted DFT–broken symmetry formalism, to determine whether the …
Assessment of semi-empirical molecular orbital calculations for describing magnetic interactions
T Saito, Y Kitagawa, T Kawakami, S Yamanaka… - Polyhedron, 2017 - Elsevier
We report a thorough comparison between the spin-unrestricted semi-empirical molecular
orbital (SE-UMO) and density functional theory (UDFT) calculations for a variety of π …
orbital (SE-UMO) and density functional theory (UDFT) calculations for a variety of π …